4-methyl-1-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid

C12H18N2O2 — CID 70627695

IUPAC4-methyl-1-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CCC(C(=O)O)(N2CCNCC2)C=C1
InChIInChI=1S/C12H18N2O2/c1-10-2-4-12(5-3-10,11(15)16)14-8-6-13-7-9-14/h2-4,13H,5-9H2,1H3,(H,15,16)
InChIKeyUOODBQHDDOLHMV-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.62
Rot. Bonds2

About 4-methyl-1-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid

4-methyl-1-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 70627695) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 4-methyl-1-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID70627695
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name4-methyl-1-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CCC(C(=O)O)(N2CCNCC2)C=C1
InChIInChI=1S/C12H18N2O2/c1-10-2-4-12(5-3-10,11(15)16)14-8-6-13-7-9-14/h2-4,13H,5-9H2,1H3,(H,15,16)
InChIKeyUOODBQHDDOLHMV-UHFFFAOYSA-N
XLogP0.62
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-methyl-1-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl (2S)-2-[(1R)-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl]piperazine-1-carboxylate
CID 97303987
1-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazine
CID 70148604
1-[1-[2-(4-fluorophenyl)propan-2-yl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine
CID 156697223
2-piperazin-1-yl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 54895169
3-piperazin-1-ylthietane-3-carboxylic acid
CID 105454677
3,4-diethyl-4-piperazin-1-yl-1H-pyridine-2,6-dicarboxylic acid
CID 138673887
2-(1,4-diazepan-1-yl)-1,3-dihydroindene-2-carboxylic acid
CID 60993812
2-(1,4-diazepan-1-yl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 60993813
strontium bis(1,4-dimethylcyclohexa-2,4-diene-1-sulfonate)
CID 139842170
4-(1,4-diazepan-1-yl)piperidine-4-carboxylic acid
CID 61244103
2-oxo-2-piperazin-1-ylacetic acid
CID 2050152
3-(4-phenyl-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)propyl 4-methylbenzenesulfonate
CID 175101596

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-methyl-1-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid (CID 70627695) is 4-methyl-1-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid is CC1=CCC(C(=O)O)(N2CCNCC2)C=C1.
What is the InChIKey of 4-methyl-1-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is UOODBQHDDOLHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-10-2-4-12(5-3-10,11(15)16)14-8-6-13-7-9-14/h2-4,13H,5-9H2,1H3,(H,15,16).
What are the key properties of 4-methyl-1-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid?
4-methyl-1-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 222.29 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 70627695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).